- Double-bond stereo
(3E)-3-Hexenedioic acid
C(/C=C/CC(=O)O)C(=O)O
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
YHGNXQAFNHCBTK-OWOJBTEDSA-N
CSID:4508880, http://www.chemspider.com/Chemical-Structure.4508880.html (accessed 16:11, Dec 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.57 (Adapted Stein & Brown method) Melting Pt (deg C): 102.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000157 (Modified Grain method) Subcooled liquid VP: 0.000897 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.948e+005 log Kow used: 0.01 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5900 mg/L (15 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92256 mg/L Wat Sol (Exper. database match) = 5900.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.528E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.01 (KowWin est) Log Kaw used: -9.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8243 Biowin2 (Non-Linear Model) : 0.9045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6099 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4109 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7569 Biowin6 (MITI Non-Linear Model): 0.8249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1146 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.12 Pa (0.000897 mm Hg) Log Koa (Koawin est ): 9.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E-005 Octanol/air (Koa) model: 0.000733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000905 Mackay model : 0.002 Octanol/air (Koa) model: 0.0554 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8410 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.4410 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.181 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.48 Log Koc: 1.332 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.01 (estimated) Volatilization from Water: Henry LC: 8.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.388E+007 hours (3.495E+006 days) Half-Life from Model Lake : 9.15E+008 hours (3.813E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000294 1.42 1000 Water 34 208 1000 Soil 65.9 416 1000 Sediment 0.0595 1.87e+003 0 Persistence Time: 389 hr
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